Electrical Transport Properties of Filled CoSb<Subscript>3</Subscript> Skutterudites: A Theoretical Study期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Electrical Transport Properties of Filled CoSb3 Skutterudites: A Theoretical Study

Authors:	Jiong Yang L. Xi W. Zhang L. D. Chen Jihui Yang

Affiliation:	(1) State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China;(2) Materials and Processes Laboratory, General Motors R&D Center, Warren, MI 48090, USA

Abstract:	We present an investigation of electronic structures and electrical transport properties of some filled CoSb₃ skutterudites by combining ab initio projected augmented plane-wave calculations and Boltzmann transport theory with electron group velocity evaluated by the momentum matrix method. The systems are studied in a 2 × 2 × 2 supercell of Co₄Sb₁₂ to reveal the effects induced by different filler atoms and their filling fractions. The temperature dependences of the Seebeck coefficient and power factor are studied, and they are in good agreement with experimental data. Our results reveal an optimal filling fraction for n-type filled CoSb₃ skutterudites and related compounds for achieving the highest power factor values.

Keywords:	Filled CoSb₃ ab initio calculation thermoelectric property power factor
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